기본 정보
- 표준 SMILES
O=C(Nc1ccccc1)Nc1ccccc1- InChIKey
GWEHVDNNLFDJLR-UHFFFAOYSA-N- 분자식
- C13H12N2O
- 평균 분자량
- 212.25 g/mol
- 단동위원소 질량
- 212.094963
개요
1,3-diphenylurea is an off-white powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Carbanilide
- IUPAC
- 1,3-diphenylurea
- 영어명
- 1,3-Diphenylurea
- 분자식
- C13H12N2O
- 분자량
- 212.25
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
102-07-8、26763-63-3- PubChem CID
- 7595
- DTXSID
DTXSID2025183- ChEMBL
CHEMBL354676- ChEBI
CHEBI:41320- UNII
- 94YD8RMX5B
- EC Number
- 203-003-7
- Nikkaji
- J5.003B
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 41.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 196
실험 및 물리화학적 성질
Chemical Classes
Nitrogen Compounds -> Urea Compounds
Industrial compound
LogP
3.00
3.0
Density
1.239 (NTP, 1992) - Denser than water; will sink
1.239
Color/Form
RHOMBIC BIPYRAMIDAL PRISMS FROM ALCOHOL
ORTHORHOMBIC PRISMS FROM ALCOHOL
COLORLESS PRISMS
Solubility
less than 0.1 mg/mL at 64 °F (NTP, 1992)
SPARINGLY SOL IN WATER (0.15 G/L); SAPRINGLY SOL IN ALCOHOL, ACETONE, CHLOROFORM ; MODERATELY SOL IN PYRIDINE (69.0 G/L).
SOL IN ACETIC ACID, ETHER; INSOL IN BENZENE
0.15 mg/mL
Boiling Point
504 °F at 760 mmHg (Decomposes) (NTP, 1992)
260 °C (DECOMPOSE)
Melting Point
460 °F (NTP, 1992)
238 °C
239 - 240 °C
Physical Description
1,3-diphenylurea is an off-white powder. (NTP, 1992)
Large Crystals
Colorless solid; [HSDB] Off-white powder; [Alfa Aesar MSDS]
Solid
Other Experimental Properties
SUBLIMES IN CURRENT OF HYDROGEN AT 220 °C
UV: 5-361 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Urea, 1,1-diphenyl/
물리화학적 성질
- 녹는점
- 239 · 239-241 °C(lit.)
- 끓는 점
- 262 °C · 262 °C(lit.)
- 밀도
- 1 · 1,239 g/cm3
- 증기압
- 0 · 0-0Pa at 20-25℃
- 굴절률
- 1.692 · 1.6920 (estimate)
- 인화점
- 260 °C · 260°C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 50 mg/mL, · 피리딘: 용해성50mg/mL, 투명하거나 매우 약간 흐릿함, 무색 내지 희미한 노란색
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 14.15 · 14.15±0.70(Predicted)
- 색상
- 하얀색
- 수용성
- 150.3 mg/L · 150.3mg/L(온도 미공개)
- Merck
- 14 · 14,1785
- BRN
- 782650 · 782650
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
- InChIKey
- GWEHVDNNLFDJLR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc2ccccc2
- LogP
- 2.97 · 2.97
- NIST
- Urea, N,N'-diphenyl-(102-07-8)
- EPA
- Carbanilide (102-07-8)
화학적 성질
1,3-Diphenylurea is supplied as a solid. A stock solution may be made by dissolving the 1,3-diphenylureain, the solvent of choice, which should be purged with an inert gas. 1,3-Diphenylurea is soluble in organic solvents such as DMSO and dimethyl formamide. The solubility of 1,3-diphenylurea in these solvents is approximately 30 mg/ml.1,3-Diphenylurea is sparingly soluble in aqueous buffers. For maximum solubility in aqueous buffers1,3-diphenylurea should first be dissolved in DMSO and then diluted with the aqueous buffer of choice.1,3-Diphenylurea has a solubility of approximately 50 ug/ml in a 1:20 solution of DMSO: PBS (pH 7.2) using this method.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Urea, N,N'-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N,N'-diphenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20899
Urea, N,N'-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
1,3-DIPHENYLUREA is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- FD9800000
- 독성
- mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),National Technical Information Service. Vol. AD277-689,
- HS 번호
- 29242100
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 102-07-8(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites
TOBACCO CALLUS PROPAGATED ON MINERAL MEDIUM CONTAINING N,N'-DIPHENYLUREA LABELED IN UREYLENE CARBON, AS SOURCE OF CYTOKININ. METABOLITE IDENTIFIED AS O-BETA-D-GLUCOSIDE IS APPROX 125 TIMES LESS ACTIVE THAN PARENT COMPD IN PROMOTING TOBACCO CELL DIVISION.
TISSUE CULTURE STUDIES WITH N,N'-DIPHENYLUREA INDICATED CONVERSION INTO AN ACTIVE FORM.
용도 및 제조
Uses
Used in organic synthesis; [HSDB]
IN ORG SYNTHESIS
General Manufacturing Information
Transportation Equipment Manufacturing
Urea, N,N'-diphenyl-: ACTIVE
N,N'-DIPHENYLUREA USED AS THE SOURCE OF CYTOKININ FOR CYTOKININ-DEPENDENT TOBACCO CALLUS WAS FOUND TO CONTAIN 3 CYTOKININ-ACTIVE RIBONUCLEOSIDES. HOWEVER, NO EVIDENCE WAS FOUND TO ASSOCIATE THE MODE OF ACTION OF THE NON-PURINE CYTOKININ, N,N'-DIPHENYLUREA WITH TRNA.
IT PROMOTED CALLUS GROWTH AT HIGH CONCN, ALTHOUGH GROWTH OF MOST OF CALLUS TISSUES WAS IRREGULAR.
MIXT OF N,N'-DIPHENYLUREA (PDU), GIBBERELLIC & 2-NAPHTHOXYACETIC ACIDS TESTED. MIXT OF LATTER 2 INCR SET & FINAL YIELD & ADDN OF DPU DID NOT IMPROVE THE RESULT.
응용 분야
일반 설명1,3-Diphenylurea is a cytokinin compound present in fruit and vegetables.
제조 방법
생산 방법N,N'-Diphenylurea, carbanilide, can be produced in high yields by heating 2 mol of aniline with 1 mol of urea in glacial acetic acid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 1,3-diphenylurea is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin.
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